2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide

C22H32ClF2N3O4S — CID 162589871

IUPAC2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(N3CCN(S(=O)(=O)CC(C)O)CC3)CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C22H32ClF2N3O4S/c1-16-3-4-18(19(23)13-16)20(30)26-15-21(5-7-22(24,25)8-6-21)27-9-11-28(12-10-27)33(31,32)14-17(2)29/h3-4,13,17,29H,5-12,14-15H2,1-2H3,(H,26,30)
InChIKeyBQTZIWUAFKQPOZ-UHFFFAOYSA-N
MW508.03 g/mol
LogP2.65
Rot. Bonds7

About 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide

2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide (PubChem CID 162589871) has the molecular formula C22H32ClF2N3O4S and a molecular weight of 508.03 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
PubChem CID162589871
Molecular FormulaC22H32ClF2N3O4S
Molecular Weight508.03 g/mol
Exact Mass507.18
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(N3CCN(S(=O)(=O)CC(C)O)CC3)CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C22H32ClF2N3O4S/c1-16-3-4-18(19(23)13-16)20(30)26-15-21(5-7-22(24,25)8-6-21)27-9-11-28(12-10-27)33(31,32)14-17(2)29/h3-4,13,17,29H,5-12,14-15H2,1-2H3,(H,26,30)
InChIKeyBQTZIWUAFKQPOZ-UHFFFAOYSA-N
XLogP2.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.03
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
CID 89482358
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide
CID 54764169
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
2-chloro-4-methyl-N-[(4-piperidin-1-yl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 143452817
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide (CID 162589871) is 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(N3CCN(S(=O)(=O)CC(C)O)CC3)CCC(F)(F)CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide?
The InChIKey is BQTZIWUAFKQPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF2N3O4S/c1-16-3-4-18(19(23)13-16)20(30)26-15-21(5-7-22(24,25)8-6-21)27-9-11-28(12-10-27)33(31,32)14-17(2)29/h3-4,13,17,29H,5-12,14-15H2,1-2H3,(H,26,30).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide?
2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide has a molecular weight of 508.03 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 162589871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).